Spatial structure of the met callatostatin neuropeptide

2021 ◽  
Vol 03 (01) ◽  
pp. 59-67
Author(s):  
Лала Ислам гызы Велиева ◽  
◽  
Фарида Махир гызы Мамедова ◽  
Keyword(s):  
Hydrogen Bonds ◽  
Spatial Structure ◽  
Conformational Analysis ◽  
Molecular Mechanics ◽  
Intramolecular Interactions ◽  
Aqueous Environment ◽  
Small Contribution ◽  
Conformational Properties ◽  
Atom Potential ◽  
Key Words Neuropeptides

In work by the method of molecular mechanics in approximation of atom-atom potential functions is studied the spatial structure and conformational properties of the molecules from allatostatin family, got the name of Met-callatostatin. The researches were based on minimizing of the energy of intramolecular interactions (non-bonded, electrostatic, torsion) in the vicinity of the internal rotation angles corresponding to all combinations of stable conformations of monopeptide residues forming a molecule. There determined ten energetically stable conformations of molecules, implemented under the conditions of implicitly given aqueous environment, the relative conformational energy of which varies in the range of 0-10 kcal / mol. It was shown that the system of hydrogen bonds, despite a small contribution to the total energy of the molecule is essential for the preservation of a stable structure and restriction of Met-callatostatin. Key words: neuropeptides, structure, conformational analysis, peptides, by molecular mechanics

The conformational properties of calix[4]arenes 1h NMR and molecular mechanics calculations

1989 ◽  
Vol 86 ◽  
pp. 945-954 ◽  
Author(s):  
F. Bayard ◽  
D. Decoret ◽  
D. Pattou ◽  
J. Royer ◽  
A. Satrallah ◽  
...  
Keyword(s):  
Molecular Mechanics ◽  
1H Nmr ◽  
Molecular Mechanics Calculations ◽  
Conformational Properties

scholarly journals Conformational Analysis of CmH2m+1OCH2CH2OH (m = 1-4): The Role of CH.cntdot..cntdot..cntdot.O Intramolecular Interactions

1995 ◽  
Vol 99 (20) ◽  
pp. 8066-8070 ◽  
Author(s):  
Francisco P. S. C. Gil ◽  
A. M. Amorim Da Costa ◽  
J. J. C. Teixeira-Dias
Keyword(s):  
Conformational Analysis ◽  
Intramolecular Interactions

Structure of 4,4-Bisphenylsulfonyl-N,N-dimethylbutylamine: Interplay of Intramolecular C–H···N, C–H···O=S, and ?···? Interactions

2009 ◽  
Vol 62 (9) ◽  
pp. 1062 ◽  
Author(s):  
Jiong Ran ◽  
Ming Wah Wong
Keyword(s):  
Molecular Structure ◽  
Hydrogen Bond ◽  
Significant Interaction ◽  
Chemical Shifts ◽  
Intramolecular Interactions ◽  
Methyl Derivative ◽  
Polar Medium ◽  
Conformational Properties ◽  
Density Analysis ◽  
Experimental Findings

Conformations of 4,4-bisphenylsulfonyl-N,N-dimethylbutylamine (BSDBA) were examined by ab initio calculations. Intramolecular C–H···N, C–H···O, and π···π interactions are found to play an important role in governing the conformational properties. This finding is supported by charge density analysis based on the theory of atoms in molecules. The calculated molecular structure and 1H chemical shifts of the methyl derivative (BSTBA) are in excellent agreement with experimental findings. The intramolecular C–H···N hydrogen bond in BSDBA is estimated to have a significant interaction energy of 25 kJ mol–1. The sulfonyl oxygens in BSDBA interact readily with neighbouring methylene, methyl and phenyl hydrogens via C–H···O=S hydrogen bonds. In agreement with experiment, solvent effect calculations indicate that these weaker intramolecular interactions prevail in an aprotic polar medium.

scholarly journals Conformational analysis and intramolecular interactions in monosubstituted phenylboranes and phenylboronic acids

2013 ◽  
Vol 9 ◽  
pp. 1127-1134 ◽  
Author(s):  
Josué M Silla ◽  
Rodrigo A Cormanich ◽  
Roberto Rittner ◽  
Matheus P Freitas
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Conformational Analysis ◽  
Conformational Equilibrium ◽  
Intramolecular Hydrogen Bonding ◽  
Intramolecular Interactions ◽  
Coupling Constant ◽  
Intramolecular Hydrogen ◽  
Phenylboronic Acids ◽  
Electron Donation

A 1 TS J F,H(O) coupling pathway, dictated by a hydrogen bond, in some 2-fluorobenzoic acids has been observed, while such an interaction does not occur in 2-fluorophenol. Thus, this work reports the conformational analysis of 2-fluorophenylboronic acid (1), in order to evaluate a possible intramolecular OH∙∙∙F hydrogen bond in comparison to an nF→pB interaction, which mimics the quantum nF→σ*OH hydrogen bond that would be expected in 2-fluorophenol. 2-Fluorophenylborane (3), which does not experience hydrogen bonding, was used to verify whether nF→pB interaction governs the conformational equilibrium in 1 due to a predominant OH∙∙∙F hydrogen bond or to other effects. A series of 2-X-phenylboranes (X = Cl, Br, NH2, PH2, OH and SH) were further computationally analyzed to search for electron donors to boron, capable of influencing the conformational equilibrium. Overall, the intramolecular OH∙∙∙F hydrogen bond in 1 is quite stabilizing and dictates the 1 h J F,H(O) coupling constant. Moreover, electron donation to the empty p orbital of boron (for noncoplanar BH2 moiety relative to the phenyl ring) is also significantly stabilizing for the NH2 and PH2 derivatives, but not enough to make the corresponding conformers appreciably populated, because of steric effects and the loss of πCC→pB resonance. Thus, the results found earlier for 2-fluorophenol about the lack of intramolecular hydrogen bonding are now corroborated.

scholarly journals Conformational Analysis in 18-Membered Macrolactones Based on Molecular Modeling

2011 ◽  
Vol 2011 ◽  
pp. 1-5 ◽  
Author(s):  
Salah Belaidi ◽  
Dalal Harkati
Keyword(s):  
Molecular Dynamics ◽  
Molecular Modeling ◽  
Conformational Analysis ◽  
Molecular Mechanics ◽  
Conformational Flexibility ◽  
Molecular Mechanics Calculations

Conformational analysis of 18-ring membered macrolactones has been carried out using molecular mechanics calculations and molecular dynamics. A high conformational flexibility of macrolactones was obtained, and an important stereoselectivity was observed for the complexed macrolides. For 18d macrolactone, which was presented by a most favored conformer with 20.1% without complex, it was populated with 50.1% in presence of Fe(CO)3.

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